Computational Approaches for Antimicrobial Peptide Delivery.

Peptides constitute alternative molecules for the treatment of infections caused by bacteria, viruses, fungi, and protozoa. However, their therapeutic effectiveness is often limited by enzymatic degradation, chemical and physical instability, and toxicity toward healthy human cells. To improve their pharmacokinetic (PK) and pharmacodynamic (PD) profiles, novel routes of administration are being explored. Among these, nanoparticles have shown promise as potential carriers for peptides, although the design of delivery vehicles remains a slow and painstaking process, heavily reliant on trial and error. Recently, computational approaches have been introduced to accelerate the development of effective drug delivery systems for peptides. Here we present an overview of some of these computational strategies and discuss their potential to optimize drug development and delivery.